N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboximidamide

C15H23F3N6O2 — CID 109432823

IUPACN'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCCCOCC(F)(F)F)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C15H23F3N6O2/c1-19-14(20-4-3-7-26-11-15(16,17)18)23-5-6-24(13(25)10-23)12-8-21-22(2)9-12/h8-9H,3-7,10-11H2,1-2H3,(H,19,20)
InChIKeyDFGUATCCYMRVOG-UHFFFAOYSA-N
MW376.38 g/mol
LogP0.61
Rot. Bonds6

About N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboximidamide

N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboximidamide (PubChem CID 109432823) has the molecular formula C15H23F3N6O2 and a molecular weight of 376.38 g/mol. Its IUPAC name is N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboximidamide
PubChem CID109432823
Molecular FormulaC15H23F3N6O2
Molecular Weight376.38 g/mol
Exact Mass376.18
IUPAC NameN'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCCCOCC(F)(F)F)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C15H23F3N6O2/c1-19-14(20-4-3-7-26-11-15(16,17)18)23-5-6-24(13(25)10-23)12-8-21-22(2)9-12/h8-9H,3-7,10-11H2,1-2H3,(H,19,20)
InChIKeyDFGUATCCYMRVOG-UHFFFAOYSA-N
XLogP0.61
TPSA74.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(2-phenylethoxy)propyl]piperazine-1-carboximidamide;hydroiodide
CID 109436368
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperazine-1-carboximidamide
CID 109433139
N-[3-(3,5-dimethoxyphenoxy)propyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435843
N-hexyl-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435527
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-propylpiperazine-1-carboximidamide
CID 109433357
N'-methyl-4-(1-methylpyrazol-4-yl)-N-(3-methylsulfanylpropyl)-3-oxopiperazine-1-carboximidamide
CID 109435417
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-propylpiperazine-1-carboximidamide;hydroiodide
CID 109433356
N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436461
N-[3-(dipropylamino)propyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109433229
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide
CID 109435905
N'-methyl-N-[4-(4-methylphenoxy)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435045
N'-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436029

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboximidamide (CID 109432823) is N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboximidamide is C/N=C(\NCCCOCC(F)(F)F)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboximidamide?
The InChIKey is DFGUATCCYMRVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N6O2/c1-19-14(20-4-3-7-26-11-15(16,17)18)23-5-6-24(13(25)10-23)12-8-21-22(2)9-12/h8-9H,3-7,10-11H2,1-2H3,(H,19,20).
What are the key properties of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboximidamide?
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboximidamide has a molecular weight of 376.38 g/mol, XLogP of 0.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboximidamide is sourced from PubChem (CID 109432823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).